Information card for entry 2210576

Structure parameters

• Chemical name: 3-[2-(2-Thienyl)ethoxy]phthalonitrile
• Formula: C14 H10 N2 O S
• Calculated formula: C14 H10 N2 O S
• SMILES: s1c(CCOc2c(c(ccc2)C#N)C#N)ccc1
• Title of publication: 3-[2-(2-Thienyl)ethoxy]phthalonitrile
• Authors of publication: Yavuz Köysal; Şamil Işık; Nazan Ocak Iskeleli; Mahmut Durmuş; Vefa Ahsen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4261 - o4262
• a: 8.0888 ± 0.0004 Å
• b: 7.1356 ± 0.0004 Å
• c: 44.235 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2553.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes